Molecule

ID:76592

General Information

Structure

Molecular Formula

C₄H₆N₄O

Molecular Mass

126.11664

Exact Mass

126.05416083

Charge

0

InChI

InChI=1S/C4H6N4O/c5-2-1-7-8-3(2)4(6)9/h1H,5H2,(H2,6,9)(H,7,8)

InChIKey

JVXDFTZWKFHULK-UHFFFAOYSA-N

Canonic Smiles

NC(=O)c1[nH]ncc1N

Isomeric Smiles

n1cc(c([nH]1)C(=O)N)N

Calculated Properties

JChem

Acid pKa

14.29079

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-1.13086

LogD (pH = 7.4)

-1.1308548

Log P

-1.1308547

Molar Refractivity

33.4017

Polarizability

11.228237

Polar Surface Area

97.79

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity